Flucycloxuron_E_CONF354_gas

Title:	Flucycloxuron_E_CONF354_gas
Browse item:	https://iochem-bd.bsc.es:443/browse/handle/100/344095
Program:	Orca 5.0.2 - RELEASE
Author:	Pulgar Rubio, Antonio
Formula:	C25H20ClF2N3O3
Calculation type:	Single point
Method:	DFT ( wb97x-d3 )

JOB |

Atomic coordinates [Å]

54
Flucycloxuron_E_CONF354_gas
Cl	-2.529385	-4.282217	2.671017
F	5.374608	-1.222701	1.346676
F	5.729184	2.455736	-1.510276
O	-4.980006	1.212487	0.657944
O	1.474046	1.251587	-2.276420
O	3.603594	1.062456	1.267108
N	-5.125972	1.000503	-0.694103
N	1.247348	1.453980	-0.006425
N	3.293729	0.942984	-0.987228
C	-5.047478	-0.527901	-2.459833
C	-4.092268	-1.436416	-3.185607
C	-5.471724	-1.907514	-2.887698
C	-4.841093	-0.190710	-1.037156
C	-4.286486	-1.209128	-0.110113
C	-5.106253	-2.129235	0.530225
C	-2.915995	-1.244549	0.124429
C	-4.572252	-3.078788	1.387172
C	-2.370273	-2.188922	0.977904
C	-3.204239	-3.101615	1.603403
C	-4.300532	2.434826	0.871792
C	-2.826938	2.269974	0.634224
C	-1.989191	1.831246	1.652924
C	-2.280576	2.430162	-0.632930
C	-0.117573	1.725586	0.135372
C	-0.655093	1.566112	1.413221
C	-0.945001	2.164196	-0.896197
C	1.920069	1.233582	-1.155514
C	5.494764	0.625007	-0.076325
C	4.043870	0.904761	0.150088
C	6.117381	-0.424997	0.588006
C	6.297622	1.430047	-0.872376
C	7.467553	-0.680721	0.461270
C	7.653143	1.218140	-1.018615
C	8.228291	0.152758	-0.344243
H	-5.454652	0.298251	-3.029941
H	-3.277000	-1.873457	-2.623986
H	-3.837160	-1.169333	-4.202184
H	-6.189287	-1.971868	-3.694589
H	-5.589033	-2.669945	-2.128837
H	-6.176373	-2.101668	0.369412
H	-2.266074	-0.523798	-0.356373
H	-5.214894	-3.790961	1.885763
H	-1.304445	-2.209202	1.157946
H	-4.720641	3.218113	0.232208
H	-4.499063	2.699915	1.911792
H	-2.385842	1.676926	2.648962
H	-2.913689	2.762274	-1.446390
H	-0.023723	1.222497	2.224469
H	-0.560563	2.299985	-1.893785
H	1.784724	1.362981	0.848833
H	3.751662	0.771313	-1.869504
H	7.909960	-1.516494	0.984804
H	8.240735	1.877044	-1.642213
H	9.288498	-0.031648	-0.448021

Atom		x	y	z	BASIS SET
Atom		x	y	z	TYPE	(Primitive) / [Contracted]

MOLECULAR INFO


Multiplicity	1
Charge	0

Bond distances

Atom1	Atom2	Distance
Cl1	C19	1.728887
F2	C30	1.328015
F3	C31	1.334944
O4	C20	1.414754
O4	N7	1.376326
O5	C27	1.206520
O6	C29	1.210968
N7	C13	1.271939
N8	C24	1.398887
N8	H50	1.014160
N8	C27	1.349642
N9	C29	1.362960
N9	H51	1.008754
N9	C27	1.414111
C10	C13	1.476585
C10	H35	1.083209
C10	C11	1.504850
C10	C12	1.505452
C11	H36	1.082167
C11	C12	1.487811
C11	H37	1.081592
C12	H38	1.081717
C12	H39	1.082096
C13	C14	1.484646
C14	C16	1.390867
C14	C15	1.388758
C15	H40	1.082487
C15	C17	1.386061
C16	H41	1.083074
C16	C18	1.384945
C17	C19	1.385185
C17	H42	1.081098
C18	C19	1.385553
C18	H43	1.081118
C20	C21	1.501697
C20	H45	1.091461
C20	H44	1.095033
C21	C23	1.389191
C21	C22	1.389983
C22	C25	1.381148
C22	H46	1.083161
C23	H47	1.082981
C23	C26	1.387014
C24	C25	1.395442
C24	C26	1.393252
C25	H48	1.083892
C26	H49	1.077689
C28	C29	1.494864
C28	C30	1.389783
C28	C31	1.387936
C30	C32	1.380008
C31	C33	1.379756
C32	H52	1.080892
C32	C34	1.386456
C33	C34	1.385861
C33	H53	1.080876
C34	H54	1.081117

Total SCF energy

	Value	Units
Total Energy	-2014.62757512	Eh
Nuclear Repulsion	3476.32065200	Eh
Electronic Energy	-5490.94822712	Eh
One Electron Energy	-9671.51692502	Eh
Two Electron Energy	4180.56869791	Eh
Potential Energy	-4022.37020346	Eh
Kinetic Energy	2007.74262835	Eh
Virial Ratio	2.00342920
Dispersion correction	-0.029052040	Eh

Population analysis

Mulliken atomic charges

Electrostatic moments

Charge


0

Dipole moment

	NUC	ELEC	TOTAL
x	-28.79658	30.83732	2.04074
y	5.03941	-5.28377	-0.24436
z	-13.87906	13.36941	-0.50965
μ [Debye]			5.38241

Frontier orbitals

All Homo/Lumo range:

Final results


Total Energy	-2014.62757512	Eh
Final Single Point Energy	-2014.65662716
Nuclear Repulsion	3476.320652	Eh
Dispersion correction	-0.029052040	Eh

Report data

Creative Commons License

This HTML file

Creative Commons License